1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine

C13H14N2S — CID 64984326

IUPAC1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(C2Cc3ccccc32)s1
InChIInChI=1S/C13H14N2S/c1-8(14)12-7-15-13(16-12)11-6-9-4-2-3-5-10(9)11/h2-5,7-8,11H,6,14H2,1H3
InChIKeyBLICTZGDRSWYDG-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine

1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 64984326) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID64984326
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine
SMILESCC(N)c1cnc(C2Cc3ccccc32)s1
InChIInChI=1S/C13H14N2S/c1-8(14)12-7-15-13(16-12)11-6-9-4-2-3-5-10(9)11/h2-5,7-8,11H,6,14H2,1H3
InChIKeyBLICTZGDRSWYDG-UHFFFAOYSA-N
XLogP2.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine (CID 64984326) is 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine is CC(N)c1cnc(C2Cc3ccccc32)s1.
What is the InChIKey of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is BLICTZGDRSWYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-8(14)12-7-15-13(16-12)11-6-9-4-2-3-5-10(9)11/h2-5,7-8,11H,6,14H2,1H3.
What are the key properties of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine?
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 230.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 64984326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).